[QE-users] raman calculate
hello everyone Here, i calculate the raman activities by using qe, and i got the results as following: IR activities are in (D/A)^2/amu units Raman activities are in A^4/amu units multiply Raman by 0.018162 for Clausius-Mossotti correction # mode [cm-1][THz] IR Raman depol.fact 1 -0.00 -0.0. 0.0.5984 2 0.000.0. 0.0.6935 3 0.000.0. 0.0.6140 4 33.361.00020. 810.28180.7500 5 36.971.10840. 1239.02830.4657 6 63.241.89600. 225.44730.7500 7 68.712.06000. 0.0.5901 8 70.532.11440. 8023.18670.5589 9 71.022.12920. 2130.43020.7500 10 72.492.17330.7550 0.0.5845 11 76.672.29851.1610 0.0.5585 12 95.732.86980. 866.05840.7500 13150.434.5098 28.2891 0.0.7496 14152.884.58310. 29689.32530.7500 15160.634.81570. 0.0.7495 16164.664.93650. 680.00760.7500 17167.455.0199 20.3599 0.0.1052 18172.075.15845.4625 0.0.1225 19172.405.16840. 43805.66250.1204 20183.335.4961 14.6954 0.0.0170 21188.675.65610. 61283.02870.0320 22192.245.76330.85.98710.7500 23196.275.88403.6312 0.0.0163 24217.736.52740. 672.48060.7500 and i want to konw the meaning of five and six rows. Thanks for your reply. Yours yzfyz ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key
On Tue, Apr 20, 2021 at 1:25 AM Tarek Hammad wrote: in fact, I commented the line containing the path to outdir with # sign > you cannot use # to comment out lines in a namelist. You can use it in the cards, or you can use "!" as in Fortran. It is explained at the beginning of the input data documentation (INPUT_PW:*) Paolo and saved the in file then I execute the QE. > > Nevertheless, I this time removed the line and execute QE and all is ok > with no problem. > > Sorry for bothering you so much but you have to know that I am not > familiar with QE since I use other codes and this is the first time to ask > a question. > > I apologize and I am ready not to ask once again. > > My kind regards > > Tarek Hammad. > On ١٩/٤/٢٠٢١ ١١:٤٢ م, Lorenzo Paulatto wrote: > > > > 1- after running qe from terminal I have got this message " Invalid > MIT-MAGIC-COOKIE-1 key ". > > > This has nothing to do with Quantum-espresso, just google it and you'll > find how to fix it. Or just ignore it. > > 2- Should I mention in the input file the path to the outdir ??? > > You should always provide complete input and output data, code version, > compiler and library used and mode of execution (parallel, serial). Not > that it would have helped in this case, but it is necessary if you want an > answer.On the other hand, path and outdir aren't particularly useful. > > If I did not, the calculations are crashed!!! > > > I do not like when people do not send enough details about they problems, > but I do not have the power to make their calculations crash if they do not. > > regards > > -- > Lorenzo Paulatto - Paris > On Apr 19 2021, at 7:27 pm, Tarek Hammad > wrote: > > Dear QE users and developers > > I have two questions: > > 1- after running qe from terminal I have got this message " Invalid > MIT-MAGIC-COOKIE-1 key ". > > What is wrong?? thought I have the output file but I would like to know > the source of this message > > 2- Should I mention in the input file the path to the outdir ??? > > If I did not, the calculations are crashed!!! > > Thanks a lot for your help > > Dr. Tarek Hammad. > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key
Dear Lorenzo Thanks a lot for your kind reply. However, concerning the incomplete details : in fact, I commented the line containing the path to outdir with # sign and saved the in file then I execute the QE. Nevertheless, I this time removed the line and execute QE and all is ok with no problem. Sorry for bothering you so much but you have to know that I am not familiar with QE since I use other codes and this is the first time to ask a question. I apologize and I am ready not to ask once again. My kind regards Tarek Hammad. On ١٩/٤/٢٠٢١ ١١:٤٢ م, Lorenzo Paulatto wrote: 1- after running qe from terminal I have got this message " Invalid MIT-MAGIC-COOKIE-1 key ". This has nothing to do with Quantum-espresso, just google it and you'll find how to fix it. Or just ignore it. 2- Should I mention in the input file the path to the outdir ??? You should always provide complete input and output data, code version, compiler and library used and mode of execution (parallel, serial). Not that it would have helped in this case, but it is necessary if you want an answer.On the other hand, path and outdir aren't particularly useful. If I did not, the calculations are crashed!!! I do not like when people do not send enough details about they problems, but I do not have the power to make their calculations crash if they do not. regards -- Lorenzo Paulatto - Paris On Apr 19 2021, at 7:27 pm, Tarek Hammad wrote: Dear QE users and developers I have two questions: 1- after running qe from terminal I have got this message " Invalid MIT-MAGIC-COOKIE-1 key ". What is wrong?? thought I have the output file but I would like to know the source of this message 2- Should I mention in the input file the path to the outdir ??? If I did not, the calculations are crashed!!! Thanks a lot for your help Dr. Tarek Hammad. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users Sent from Mailspring ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key
> > 1- after running qe from terminal I have got this message " Invalid > MIT-MAGIC-COOKIE-1 key ". > This has nothing to do with Quantum-espresso, just google it and you'll find how to fix it. Or just ignore it. > 2- Should I mention in the input file the path to the outdir ??? You should always provide complete input and output data, code version, compiler and library used and mode of execution (parallel, serial). Not that it would have helped in this case, but it is necessary if you want an answer.On the other hand, path and outdir aren't particularly useful. > If I did not, the calculations are crashed!!! I do not like when people do not send enough details about they problems, but I do not have the power to make their calculations crash if they do not. regards -- Lorenzo Paulatto - Paris On Apr 19 2021, at 7:27 pm, Tarek Hammad wrote: > Dear QE users and developers > > I have two questions: > 1- after running qe from terminal I have got this message " Invalid > MIT-MAGIC-COOKIE-1 key ". > > What is wrong?? thought I have the output file but I would like to know > the source of this message > > 2- Should I mention in the input file the path to the outdir ??? > If I did not, the calculations are crashed!!! > Thanks a lot for your help > Dr. Tarek Hammad. > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Invalid MIT-MAGIC-COOKIE-1 key
Dear QE users and developers I have two questions: 1- after running qe from terminal I have got this message " Invalid MIT-MAGIC-COOKIE-1 key ". What is wrong?? thought I have the output file but I would like to know the source of this message 2- Should I mention in the input file the path to the outdir ??? If I did not, the calculations are crashed!!! Thanks a lot for your help Dr. Tarek Hammad. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] ph.x and GPU architectures
Sadly, not yet. SB > On 19 Apr 2021, at 17:40, Antonio Crepaldi > wrote: > > Dear QE developers, > > I would like to ask if ph.x is available for GPU-accelerated architectures > and whether it can be compiled as pw.x > Thank you very much for your attention! > Best regards, > > Antonio Crepaldi > > -- > Università di Bari - Aldo Moro > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] ph.x and GPU architectures
Dear QE developers, I would like to ask if ph.x is available for GPU-accelerated architectures and whether it can be compiled as pw.x Thank you very much for your attention! Best regards, Antonio Crepaldi -- Università di Bari - Aldo Moro ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Projected Band structure
Dear Mayuri, notice the option: kresolveddos=.true. in projwfc calculations. Then, for example, the DOS files have an additional column with the k-point index: # ik E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) 1 4.247 0.000E+00 0.000E+00 0.000E+00 0.000E+00 1 4.257 0.000E+00 0.000E+00 0.000E+00 0.000E+00 You *also* get Lowdin charges, but beware: these should be ignored if the k-points in the pw.x run do not integrate the BZ properly (as it occurs when plotting bands). Best, Guido -- Guido Fratesi Dipartimento di Fisica Universita` degli Studi di Milano Via Celoria 16, 20133 Milano, Italy email: guido.frat...@fisica.unimi.it web: https://sites.google.com/site/guidofratesi/ ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Re?? Re?? Error happens after setting max_seconds in turbo_davidson.x
Dear Weijie,
For me it works using QE6.7. Please see the files here:
https://drive.google.com/drive/folders/1U-SIOw1UHtidryhb1cJeYsgurkm2YPFM?usp=sharing
Check that you have enough disc space. Try on a different cluster. Do not mix
versions of QE.
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of ??
<508682...@qq.com>
Sent: Sunday, April 18, 2021 10:28:45 PM
To: users
Subject: [QE-users] Re?? Re?? Error happens after setting max_seconds in
turbo_davidson.x
Dear Iurii,
Thanks for your reply. I modified my input followed with your suggestion but
ecut is set as 40 (30 cannot make convergence), and ran the calculation using
QE6.5. It made restart file successfully. It seems that large memory
contributed to big value of ecut leads to the problem. But in scf calculation,
ecut of 40 is not good one as it lead to highest occupied/lowest unoccupied
shitfed to 5.2276/5.4369 from 4.8298/5.6383 (ecut 80).
Besides, I tried to use QE6.7 with ecut 80, and other parameters for input
files are same with yours. But new error occured when running turbo_davidson.x
giving the error as
Reading xml data from directory:
../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_QE6.7/Mo_O.save/
Message from routine qes_read:magnetizationType:
do_magnetization: wrong number of occurrences
Message from routine qexsd_readschema :
error reading output_obj of xsd data file
%%
%%
%%
Error in routine read_xml_file (4):
fatal error reading xml file
%%
Do you have any clue about this error? The input&output files for this
calcualtion could be accessed in
https://drive.google.com/drive/folders/1lJTr7WdcOf73Bk36fSxP-yHZk52iDqGS?usp=sharing
Thanks,
Weijie Zhou
Weijie Zhou
PhD student
University of Leeds
UK
-- --
??: "Iurii TIMROV" ;
: 2021??4??17??(??) 10:21
??: "users";
: Re: [QE-users]Re?? Error happens after setting max_seconds in
turbo_davidson.x
Dear Weijie,
I have run a test using QE6.7 and your inputs with reduced parameters on my
workstations using 8 cores. The code works fine, the restart files are written
successfully when the turbo_davidson.x code reached max_seconds. Below are my
inputs, you can try them as well.
Please check that you have enough disc space.
Greetings,
Iurii
&control
calculation='scf'
restart_mode='from_scratch',
prefix='MoO'
pseudo_dir = '/scratch/timrov/q-e-qe-6.7MaX-Release/pseudo/'
outdir='/scratch/timrov/q-e-qe-6.7MaX-Release/tempdir/'
/
&system
a = 2.0e+01
ecutwfc = 30
ibrav = 1
nat = 34
ntyp = 2
nbnd =250
tot_charge= -4
assume_isolated='martyna-tuckerman'
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Mo 95.94Mo.upf
O 15.999O.upf
ATOMIC_POSITIONS {angstrom}
Mo 0.011800 -0.882450 -2.732125
Mo 0.210675 -2.315000 1.646750
Mo 1.961325 -2.892175 -1.042350
Mo -1.743275 -0.383075 -0.047150
O 0.170525 -1.302200 -0.431375
O 1.833025 -2.939550 0.887000
O 1.668550 -1.814000 -2.603400
O 0.852375 -4.156450 -1.364525
O 3.494400 -3.581575 -1.331675
O -1.164775 -0.859925 1.754125
O -1.326825 0.320475 -1.821825
O -2.853125 0.892925 0.413600
O -2.723075 -1.719050 -0.429725
O -0.880150 -3.578800 1.175650
O 0.468325 -2.590150 3.305325
O 0.158250 -0.119825 -4.231600
O -1.075000 -2.186500 -3.000775
Mo -0.011825 0.882450 2.732100
Mo -0.210700 2.315000 -1.646775
Mo -1.961350 2.892175 1.042325
Mo 1.743275 0.383075 0.047100
O -0.170550 1.302225 0.431325
O -1.833050 2.939575 -0.887025
O -1.668550 1.814000 2.603375
O -0.852375 4.156450 1.364475
O -3.494400 3.581575 1.331650
O 1.164750 0.859950 -1.754175
O 1.326800 -0.320450 1.821775
O 2.853125 -0.892925 -0.413625
O 2.723075 1.719050 0.429700
O 0.880125 3.578800 -1.175675
O -0.468325 2.590150 -3.305350
O -0.158275 0.119850 4.231575
O 1.075000 2.186500 3.000725
K_POINTS {gamma}
&lr_input
prefix =
